NPASS drugs

Drug Information

Drug ID:	NPD7687
Drug Name:
Molecular Formula:	C32H35N3O4
Canonical SMILES:	CN(CC(=O)OCCCC1C=CC2=C(C1)c1c3C=NC=c3c3c(c1=C2COC(C)C)N=C1C3=CC(=O)CC1)C
Standard InCHI:	InChI=1S/C32H35N3O4/c1-18(2)39-17-26-21-9-7-19(6-5-11-38-28(37)16-35(3)4)12-22(21)29-24-14-33-15-25(24)30-23-13-20(36)8-10-27(23)34-32(30)31(26)29/h7,9,13-15,18-19H,5-6,8,10-12,16-17H2,1-4H3
Standard InCHIKey:	MGDVJFUJVPEMAQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7687

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	174
0.1-0.2	892
0.2-0.3	2651
0.3-0.4	10485
0.4-0.5	13652
0.5-0.6	2886
0.6-0.7	150
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6685	NPC473297
Remote Similarity	0.6612	NPC470069
Remote Similarity	0.6612	NPC52059
Remote Similarity	0.6592	NPC161827
Remote Similarity	0.6562	NPC322621
Remote Similarity	0.6561	NPC321211
Remote Similarity	0.6543	NPC160493
Remote Similarity	0.6495	NPC245756
Remote Similarity	0.6484	NPC148468
Remote Similarity	0.6484	NPC263709
Remote Similarity	0.6484	NPC63210
Remote Similarity	0.6484	NPC97380
Remote Similarity	0.6484	NPC243673
Remote Similarity	0.6484	NPC310403
Remote Similarity	0.6461	NPC470274
Remote Similarity	0.6442	NPC318299
Remote Similarity	0.6436	NPC276993
Remote Similarity	0.6436	NPC293255
Remote Similarity	0.6436	NPC21752
Remote Similarity	0.6436	NPC181138
Remote Similarity	0.6436	NPC298851
Remote Similarity	0.6436	NPC210415
Remote Similarity	0.642	NPC190663
Remote Similarity	0.6413	NPC476750
Remote Similarity	0.6411	NPC317752
Remote Similarity	0.6409	NPC114808
Remote Similarity	0.6384	NPC473541
Remote Similarity	0.6374	NPC63370
Remote Similarity	0.6374	NPC36836
Remote Similarity	0.6339	NPC153694
Remote Similarity	0.6339	NPC211525
Remote Similarity	0.6337	NPC123395
Remote Similarity	0.6333	NPC472761
Remote Similarity	0.6328	NPC135121
Remote Similarity	0.6324	NPC476231
Remote Similarity	0.631	NPC278887
Remote Similarity	0.6307	NPC473922
Remote Similarity	0.6303	NPC66191
Remote Similarity	0.6303	NPC316297
Remote Similarity	0.6303	NPC314817
Remote Similarity	0.6298	NPC284102
Remote Similarity	0.6296	NPC310467
Remote Similarity	0.6292	NPC470579
Remote Similarity	0.6279	NPC2395
Remote Similarity	0.627	NPC248117
Remote Similarity	0.6264	NPC319645
Remote Similarity	0.625	NPC470280
Remote Similarity	0.625	NPC477155
Remote Similarity	0.625	NPC475128
Remote Similarity	0.625	NPC186669
Remote Similarity	0.6244	NPC14994
Remote Similarity	0.6237	NPC475962
Remote Similarity	0.6237	NPC293458
Remote Similarity	0.6236	NPC116519
Remote Similarity	0.6235	NPC169328
Remote Similarity	0.6231	NPC25401
Remote Similarity	0.622	NPC80150
Remote Similarity	0.6216	NPC193410
Remote Similarity	0.6215	NPC477217
Remote Similarity	0.6215	NPC201244
Remote Similarity	0.6213	NPC472413
Remote Similarity	0.6205	NPC159963
Remote Similarity	0.6201	NPC478039
Remote Similarity	0.6198	NPC203202
Remote Similarity	0.6198	NPC264482
Remote Similarity	0.619	NPC167724
Remote Similarity	0.619	NPC223595
Remote Similarity	0.619	NPC224970
Remote Similarity	0.618	NPC314186
Remote Similarity	0.6162	NPC123241
Remote Similarity	0.6162	NPC61013
Remote Similarity	0.6158	NPC476749
Remote Similarity	0.6154	NPC187456
Remote Similarity	0.615	NPC471782
Remote Similarity	0.615	NPC471583
Remote Similarity	0.6145	NPC477556
Remote Similarity	0.6145	NPC260194
Remote Similarity	0.6136	NPC243162
Remote Similarity	0.6135	NPC98715
Remote Similarity	0.6134	NPC6974
Remote Similarity	0.6129	NPC103250
Remote Similarity	0.6124	NPC225821
Remote Similarity	0.6124	NPC46225
Remote Similarity	0.6119	NPC235885
Remote Similarity	0.6118	NPC165726
Remote Similarity	0.6118	NPC116057
Remote Similarity	0.6118	NPC213969
Remote Similarity	0.6117	NPC300183
Remote Similarity	0.6114	NPC475165
Remote Similarity	0.6108	NPC477157
Remote Similarity	0.6108	NPC477156
Remote Similarity	0.6108	NPC470023
Remote Similarity	0.6106	NPC327592
Remote Similarity	0.6106	NPC278540
Remote Similarity	0.6105	NPC246913
Remote Similarity	0.6102	NPC161069
Remote Similarity	0.6096	NPC474058
Remote Similarity	0.6095	NPC258062
Remote Similarity	0.6095	NPC127677
Remote Similarity	0.6091	NPC97584
Remote Similarity	0.6089	NPC103230
Remote Similarity	0.6085	NPC250129
Remote Similarity	0.6083	NPC140311
Remote Similarity	0.608	NPC153007
Remote Similarity	0.6078	NPC470021
Remote Similarity	0.6077	NPC94602
Remote Similarity	0.6077	NPC317373
Remote Similarity	0.6077	NPC254798
Remote Similarity	0.607	NPC28510
Remote Similarity	0.6068	NPC470279
Remote Similarity	0.6062	NPC95412
Remote Similarity	0.6062	NPC329338
Remote Similarity	0.6062	NPC13367
Remote Similarity	0.6062	NPC469726
Remote Similarity	0.6059	NPC135950
Remote Similarity	0.6057	NPC208725
Remote Similarity	0.6056	NPC475578
Remote Similarity	0.6053	NPC314861
Remote Similarity	0.6051	NPC99043
Remote Similarity	0.6051	NPC218594
Remote Similarity	0.6045	NPC263493
Remote Similarity	0.6045	NPC239770
Remote Similarity	0.6045	NPC269398
Remote Similarity	0.6043	NPC469461
Remote Similarity	0.6036	NPC4974
Remote Similarity	0.6036	NPC472165
Remote Similarity	0.6034	NPC314287
Remote Similarity	0.6032	NPC189116
Remote Similarity	0.6027	NPC106593
Remote Similarity	0.6027	NPC41318
Remote Similarity	0.6027	NPC469312
Remote Similarity	0.6023	NPC101372
Remote Similarity	0.6022	NPC93343
Remote Similarity	0.6021	NPC469462
Remote Similarity	0.6019	NPC103361
Remote Similarity	0.6018	NPC472762
Remote Similarity	0.6012	NPC477163
Remote Similarity	0.6012	NPC246079
Remote Similarity	0.6011	NPC111586
Remote Similarity	0.6011	NPC143457
Remote Similarity	0.6011	NPC73644
Remote Similarity	0.6011	NPC27904
Remote Similarity	0.6011	NPC108852
Remote Similarity	0.6011	NPC471574
Remote Similarity	0.6011	NPC261709
Remote Similarity	0.601	NPC477976
Remote Similarity	0.601	NPC315934
Remote Similarity	0.601	NPC477392
Remote Similarity	0.6	NPC473667
Remote Similarity	0.6	NPC237420
Remote Similarity	0.599	NPC475151
Remote Similarity	0.5989	NPC476757
Remote Similarity	0.5989	NPC104345
Remote Similarity	0.5981	NPC87856
Remote Similarity	0.5981	NPC151976
Remote Similarity	0.598	NPC469460
Remote Similarity	0.598	NPC472209
Remote Similarity	0.5979	NPC253667
Remote Similarity	0.5979	NPC35510
Remote Similarity	0.5979	NPC472121
Remote Similarity	0.5978	NPC476978
Remote Similarity	0.5976	NPC317758
Remote Similarity	0.5974	NPC311451
Remote Similarity	0.5969	NPC472115
Remote Similarity	0.5969	NPC472114
Remote Similarity	0.5967	NPC328824
Remote Similarity	0.5967	NPC138775
Remote Similarity	0.5965	NPC239990
Remote Similarity	0.5965	NPC105114
Remote Similarity	0.5965	NPC89923
Remote Similarity	0.5965	NPC71933
Remote Similarity	0.5965	NPC152850
Remote Similarity	0.5962	NPC472329
Remote Similarity	0.5962	NPC472330
Remote Similarity	0.5959	NPC83241
Remote Similarity	0.5953	NPC324361
Remote Similarity	0.5953	NPC473547
Remote Similarity	0.5953	NPC267965
Remote Similarity	0.5947	NPC313757
Remote Similarity	0.5945	NPC244425
Remote Similarity	0.5945	NPC15384
Remote Similarity	0.5945	NPC471197
Remote Similarity	0.5944	NPC5620
Remote Similarity	0.5944	NPC209509
Remote Similarity	0.5943	NPC64897
Remote Similarity	0.5943	NPC90693
Remote Similarity	0.5941	NPC472414
Remote Similarity	0.5932	NPC287358
Remote Similarity	0.5932	NPC477557
Remote Similarity	0.5931	NPC203972
Remote Similarity	0.593	NPC150863
Remote Similarity	0.5928	NPC96901
Remote Similarity	0.5928	NPC251212
Remote Similarity	0.5928	NPC214626
Remote Similarity	0.5928	NPC139085
Remote Similarity	0.5926	NPC160527
Remote Similarity	0.5926	NPC273814
Remote Similarity	0.5926	NPC473650
Remote Similarity	0.5926	NPC97388
Remote Similarity	0.5926	NPC201424

Drug Structure

NPD7687 OpenBabel08211712032D 39 44 0 0 1 0 0 0 0 0999 V2000 -1.2997 1.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 2.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5659 -5.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7154 -6.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 -3.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3112 -2.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 -1.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -2.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8642 -5.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 -2.4344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9312 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -2.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 -5.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -3.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7152 -5.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -0.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 -6.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 -5.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 0.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 27 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 14 33 2 0 0 0 0 15 25 2 0 0 0 0 15 33 1 0 0 0 0 16 28 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 18 39 1 0 0 0 0 20 36 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 27 34 2 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000362
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216386
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.26
ALogP	-0.5225
MLogP	4.21
XLogP	2.399
HDA	7
HBD	0
Rotatable Bonds	14
TPSA	80.56
RO5 Violation	0